InCHI and InCHiKey mobile hydrogens

Hi,

I have a compound as INCHI that originally comes from here:

www.chemspider.com/Chemical-Structure.31027061.html

 

InChI=1S/C17H21BrN4O6S/c1-17(2,3)28-15(24)19-9-8-14-21-22-16(27-14)29(25,26)10-13(23)20-12-6-4-11(18)5-7-12/h4-7H,8-10H2,1-3H3,(H2-,19,20,23,24,25,26)

Now if I paste that into Msketch 16.4.11 I get this InChiKey

MSKETCH: InChIKey=CBULITAWISFHLM-UHFFFAOYSA-N

 

https://cactus.nci.nih.gov/chemical/structure

InChIKey=CBULITAWISFHLM-UHFFFAOYSA-N

 

http://www.chemspider.com/WebServices/WSInChIDemo.aspx

ChemSpider: XOCRPEVGSCLCKT-UHFFFAOYSA-N

 

OpenBabel 2.3.2 (Problems/mismatches: Mobile-H( Hydrogens: Locations or number; Mobile-H groups: Attachment points, Number)

OpenBabel XOCRPEVGSCLCKT-UHFFFAOYSA-N

 

So we basically have two schools, and all of them use the inchi API, but one says CBULITAWISFHLM the other one says XOCRPEVGSCLCKT. I am wondering what to do, basically discard all the conversions that have INCHI problems?

Thanks Tobias

 

Hi Tobias,

 

We use the JNI-InChi 1.03 library to generate the InChiKey. I don't know how the ChemSpider and OpenBabel do the export. Maybe specify what service did you use for the export and save it with the structure, like this:

InChIKey=CBULITAWISFHLM-UHFFFAOYSA-N (CXN)

Janos

Hi,

thanks.

Tobias